Scine::Swoose  2.0.0
This is the SCINE module Swoose.
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Scine::MolecularMechanics::LennardJonesEvaluator Class Reference

LennardJonesEvaluator LennardJonesEvaluator.h. More...

#include <LennardJonesEvaluator.h>

Collaboration diagram for Scine::MolecularMechanics::LennardJonesEvaluator:
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Public Member Functions

 LennardJonesEvaluator (const Utils::PositionCollection &positions)
 Constructor from positions.
 
double evaluate (Utils::FullSecondDerivativeCollection &derivatives)
 This function evaluates and returns the energy for all LJ interactions and updates the derivatives.
 
void setLennardJonesTerms (std::vector< LennardJonesTerm > &&ljTerms)
 Sets a vector of instances of the LennardJonesTerm class.
 

Friends

class Qmmm::InteractionTermEliminator
 

Detailed Description

LennardJonesEvaluator LennardJonesEvaluator.h.

This class evaluates the overall energy and derivatives of Lennard-Jones interactions.

The documentation for this class was generated from the following files: